Phenanthrene, 1,2,3,4,4a,9,10,10a-octahydro-7-methoxy-1,1,4a-trimethyl-8-(1-methylethyl)-6-nitro-, (4aS,10aS)-
Basic information
- CAS
84104-92-7- Standard SMILES
COc1c([N+](=O)[O-])cc2c(c1C(C)C)CC[C@H]1C(C)(C)CCC[C@]21C- InChIKey
FFGJJJVQCGUENC-LAUBAEHRSA-N- Molecular formula
- C21H31NO3
- Average molar mass
- 345.5 g/mol
- Monoisotopic mass
- 345.23039385
Names & identifiers
- Preferred name
- Phenanthrene, 1,2,3,4,4a,9,10,10a-octahydro-7-methoxy-1,1,4a-trimethyl-8-(1-methylethyl)-6-nitro-, (4aS,10aS)-
- IUPAC
- (4aS,10aS)-7-methoxy-1,1,4a-trimethyl-6-nitro-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
- English name
- Phenanthrene, 1,2,3,4,4a,9,10,10a-octahydro-7-methoxy-1,1,4a-trimethyl-8-(1-methylethyl)-6-nitro-, (4aS,10aS)-
- Molecular weight
- 0
Names & synonyms
84104-92-7RefChem:860529Phenanthrene, 1,2,3,4,4a,9,10,10a-octahydro-7-methoxy-1,1,4a-trimethyl-8-(1-methylethyl)-6-nitro-, (4aS,10aS)-FFGJJJVQCGUENC-LAUBAEHRSA-N13-Methoxy-12-nitrototara-8,11,13-triene(4aS,10aS)-8-isopropyl-7-methoxy-1,1,4a-trimethyl-6-nitro-2,3,4,9,10,10a-hexahydrophenanthrene
Database identifiers
- CAS
84104-92-7- PubChem CID
- 484411
- Nikkaji
- J1.357.351D
Properties
Computed structural properties
- XLogP
- 6.9
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 512
Physicochemical properties
- HS Code
- 2909309090 · 2909309090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationPhenanthrene, 1,2,3,4,4a,9,10,10a-octahydro-7-methoxy-1,1,4a-trimethyl-8-(1-methylethyl)-6-nitro-, (4aS,10aS)-: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- hs_code
- 2909309090
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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